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69804-02-0

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Basic Information
CAS No.: 69804-02-0
Name: S-{(2Z)-2-amino-2-[(tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)imino]ethyl} dihydrogen phosphorothioate
Molecular Structure:
Molecular Structure of 69804-02-0 (S-{(2Z)-2-amino-2-[(tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)imino]ethyl} dihydrogen phosphorothioate)
Formula: C13H23 N2 O3 P S . Na
Molecular Weight: 340.22
Density: g/cm3
Boiling Point: 529.4°Cat760mmHg
Flash Point: 274°C
Safety: Poison by parenteral and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, POx, Na2O, and SOx.
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Chemistry

Molecule structure of S-(N-(1-Adamantylmethylamidino)methyl)phosphorothioate monosodium salt (CAS NO.69804-02-0):

IUPAC Name: Sodium [2-(1-adamantylmethylimino)-2-aminoethyl]sulfanyl-hydroxyphosphinate 
Molecular Weight: 340.353911 g/mol
Molecular Formula: C13H22N2NaO3PS 
Boiling Point: 529.4 °C at 760 mmHg
Flash Point: 274 °C
Enthalpy of Vaporization: 88 kJ/mol 
Vapour Pressure: 1.28E-12 mmHg at 25 °C
H-Bond Donor: 2
H-Bond Acceptor: 5
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 340.098644
MonoIsotopic Mass: 340.098644
Topological Polar Surface Area: 98.7
Heavy Atom Count: 21
Complexity: 433
Canonical SMILES: C1C2CC3CC1CC(C2)(C3)CN=C(CSP(=O)(O)[O-])N.[Na+]
InChI: InChI=1S/C13H23N2O3PS.Na/c14-12(7-20-19(16,17)18)15-8-13-4-9-1-10(5-13)3-11(2-9)6-13;/h9-11H,1-8H2,(H2,14,15)(H2,16,17,18);/q;+1/p-1
InChIKey of S-(N-(1-Adamantylmethylamidino)methyl)phosphorothioate monosodium salt (CAS NO.69804-02-0): APSGOZYAVZUYOJ-UHFFFAOYSA-M

Toxicity Data With Reference

1.    

ipr-mus LD50:408 mg/kg

     PCJOAU    Pharmaceutical Chemistry Journal. 13 (1979),22.
2.    

par-mus LD50:98 mg/kg

     PCJOAU    Pharmaceutical Chemistry Journal. 13 (1979),22.

Safety Profile

Poison by parenteral and intraperitoneal routes. When heated to decomposition it emits very toxic fumes of NOx, POx, Na2O, and SOx.

Specification

 S-(N-(1-Adamantylmethylamidino)methyl)phosphorothioate monosodium salt (CAS NO.69804-02-0) is also named as NSC 193499 ; Phosphorothioic acid, S-(N-(1-adamantylmethylamidino)methyl) ester, monosodium salt .